Abstract
Defects produced by ion irradiation can effectively modulate many physical properties of phosphorene. In this paper, the molecular dynamics method is used to simulate the ion irradiation process of phosphorene. The relations between the formation probability of defects and the energy of incident ions, ion species and incident angle of ions are revealed. The non-equilibrium molecular dynamics simulation is used to calculate the thermal conductivity of irradiated phosphorene. The effects of the energy of ions, the irradiation dose, the type of ions and the incident angle of ions on the thermal conductivity of phosphorene are systematically investigated. The influence of the vacancies on the phonon participation rate of phosphorene is studied by lattice dynamics method, and the spatial distribution of localized modes is demonstrated. According to the quantum-mechanical perturbation theory and bond relaxation theory, we point out that the dominant physical mechanism of vacancy defects which significantly reduce the thermal conductivity of phosphorene is the strong scattering of phonons by the low-coordinated atoms near the vacancies. This study provides a theoretical basis for tuning the heat transport properties of phosphorene by defect engineering.
Highlights
This study provides a theoretical basis for tuning the heat transport properties of phosphorene by defect engineering
1) (Hunan Provincial Key Laboratory of Advanced Materials for New Energy Storage and Conversion, School of Materials Science and Engineering, Hunan University of Science and Technology, Xiangtan 411201, China) 2) (School of Physics and Optoelectronics, Xiangtan University, Xiangtan 411105, China) ( Received 7 October 2021; revised manuscript received 3 November 2021 )
Summary
磷模型, 黄色小球代表辐照的离子; (b) 计算磷烯热导率的 e MP 模拟方法示意图 r Fig. 1. (a) Schematic diagram of ions irradiation black phosphorus simulation, the black atomic layer is the black phosphorus model, the yellow balls represent the irradiated. 磷模型, 黄色小球代表辐照的离子; (b) 计算磷烯热导率的 e MP 模拟方法示意图 r Fig. 1. (a) Schematic diagram of ions irradiation black phosphorus simulation, the black atomic layer is the black phosphorus model, the yellow balls represent the irradiated. P ions; (b) schematic diagram of MP simulation method for calculating the thermal conductivity of phosphene.
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